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Structure of PDB 5hni Chain Y Binding Site BS01

Receptor Information
>5hni Chain Y (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQAVQHVVIGPGCVYHGTLKIHCAVKSVSQFLTEGIIMKDFSHPNVLSLL
GICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMK
FLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYWMALESLQTQKFT
TKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDP
LYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATY
Ligand information
Ligand ID63B
InChIInChI=1S/C20H14FN7O2S/c1-30-20(29)24-18-22-15-7-6-13(10-16(15)23-18)31-19-26-25-17-9-8-14(27-28(17)19)11-2-4-12(21)5-3-11/h2-10H,1H3,(H2,22,23,24,29)
InChIKeyGXKYDDNYCCSFKJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n23c(ccc(c1ccc(F)cc1)n2)nnc3Sc4ccc5c(c4)nc(n5)NC(OC)=O
OpenEye OEToolkits 2.0.4COC(=O)Nc1[nH]c2cc(ccc2n1)Sc3nnc4n3nc(cc4)c5ccc(cc5)F
CACTVS 3.385COC(=O)Nc1[nH]c2cc(Sc3nnc4ccc(nn34)c5ccc(F)cc5)ccc2n1
FormulaC20 H14 F N7 O2 S
Namemethyl (6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1H-benzimidazol-2-yl)carbamate
ChEMBLCHEMBL4453878
DrugBank
ZINCZINC000221333125
PDB chain5hni Chain Y Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hni Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844).
Resolution1.71 Å
Binding residue
(original residue number in PDB)		A1108 Y1159 M1160 D1164 M1211 D1222 A1226 Y1230
Binding residue
(residue number reindexed from 1)		A24 Y66 M67 D71 M118 D129 A133 Y137
Annotation score1
Binding affinityMOAD: ic50=10nM
Enzymatic activity
Catalytic site (original residue number in PDB) N1209 D1222
Catalytic site (residue number reindexed from 1) N116 D129
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:5hni, PDBe:5hni, PDBj:5hni
PDBsum5hni
PubMed27355974
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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